N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 776494
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)c1cc2c(OCO2)cc1)C)C
• Canonical SMILES: CC(c1nnc(n1C)SCc1ccccc1C)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O3S/c1-13-6-4-5-7-16(13)11-29-21-24-23-19(25(21)3)14(2)22-20(26)15-8-9-17-18(10-15)28-12-27-17/h4-10,14H,11-12H2,1-3H3,(H,22,26)
• InChIKey: ZDKVWFJFUZPDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{4-methyl-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.540584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.628512
• LogD (pH = 7.4): 3.6285372
• Log P: 3.6285374
• 摩尔折射率: 114.2364 cm^3
• 极化性: 42.881687 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -6.04
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6